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DyHoO4

Alexandria ALEX

Alex-ID: agm002298041 · Space group: C2/c (#15)

Basic Information

Formula
DyHoO4
Alex-ID
agm002298041
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
157.65
ų
Cell a
5.7216
Å
Cell b
5.7204
Å
Cell c
6.2269
Å
α angle
116.12
°
β angle
116.10
°
γ angle
91.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHoO4
Ho
2.00 · 16.7%
O
8.00 · 66.7%
Dy
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
-3.4022
eV/atom
Corrected total energy
-98.8566
eV
Raw total energy
-93.2383
eV

Electronic Structure

Indirect band gap
2.9074
eV
Direct band gap
2.9074
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

HoO2 DyO2

Computed at

2018-12-21 15:15:35

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002298041).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002298041
data_agm002298041
_cell_length_a     5.72159
_cell_length_b     5.72038
_cell_length_c     6.22688
_cell_angle_alpha  116.12287
_cell_angle_beta   116.10026
_cell_angle_gamma  91.93837
_cell_volume       157.64702
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ho1 Ho 0.09398 0.90407 0.24916 1.00000
  Ho2 Ho 0.90569 0.09561 0.75058 1.00000
  O1 O 0.73336 0.98168 0.96510 1.00000
  O2 O 0.29319 0.54510 0.08860 1.00000
  O3 O 0.54728 0.29516 0.59225 1.00000
  O4 O 0.98247 0.73436 0.46712 1.00000
  O5 O 0.01754 0.26534 0.53286 1.00000
  O6 O 0.45295 0.70532 0.40784 1.00000
  O7 O 0.70728 0.45511 0.91148 1.00000
  O8 O 0.26634 0.01834 0.03488 1.00000
  Dy1 Dy 0.34529 0.65437 0.75026 1.00000
  Dy2 Dy 0.65462 0.34554 0.24987 1.00000
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